1-(4-methoxyphenyl)-2,2-dimethyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 818946
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H30N4O2/c1-6-7-16-14-19(23(4)22-16)20(26)24-12-13-25(21(2,3)15-24)17-8-10-18(27-5)11-9-17/h8-11,14H,6-7,12-13,15H2,1-5H3
• InChIKey: QAECRDMDNWPMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.159456
• LogD (pH = 7.4): 3.1731174
• Log P: 3.1732943
• 摩尔折射率: 119.5989 cm^3
• 极化性: 40.753773 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5